PC-Compounds ::= { { id { id cid 644354 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, element { n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15 }, aid2 { 5, 6, 17, 14, 15, 4, 5, 8, 6, 7, 9, 16, 12, 13, 10, 18, 11, 19, 11, 20, 21, 14, 22, 15, 23, 24, 25 }, order { single, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, conformers { { x { { 16634, 10, -4 }, { -41146, 10, -4 }, { 11242, 10, -4 }, { -684, 10, -4 }, { 2196, 10, -3 }, { 2957, 10, -4 }, { -14405, 10, -4 }, { 13955, 10, -4 }, { 35309, 10, -4 }, { 2726, 10, -3 }, { 37757, 10, -4 }, { -21074, 10, -4 }, { -21104, 10, -4 }, { -34316, 10, -4 }, { -34345, 10, -4 }, { -2902, 10, -4 }, { 22046, 10, -4 }, { 5887, 10, -4 }, { 43488, 10, -4 }, { 29413, 10, -4 }, { 48014, 10, -4 }, { -16197, 10, -4 }, { -16252, 10, -4 }, { -39957, 10, -4 }, { -4001, 10, -3 } }, y { { -20308, 10, -4 }, { 5944, 10, -4 }, { 134, 10, -3 }, { -6423, 10, -4 }, { -7613, 10, -4 }, { -19691, 10, -4 }, { -2225, 10, -4 }, { 15167, 10, -4 }, { -3413, 10, -4 }, { 19513, 10, -4 }, { 10349, 10, -4 }, { -157, 10, -4 }, { -208, 10, -4 }, { 3888, 10, -4 }, { 3837, 10, -4 }, { -28785, 10, -4 }, { -28843, 10, -4 }, { 22441, 10, -4 }, { -1054, 10, -3 }, { 30166, 10, -4 }, { 13945, 10, -4 }, { -1617, 10, -4 }, { -1708, 10, -4 }, { 5638, 10, -4 }, { 5547, 10, -4 } }, z { { 2, 10, -3 }, { 12, 10, -4 }, { -12, 10, -4 }, { -14, 10, -4 }, { 9, 10, -4 }, { 6, 10, -4 }, { -6, 10, -4 }, { -27, 10, -4 }, { 17, 10, -4 }, { -2, 10, -3 }, { 2, 10, -4 }, { 12024, 10, -4 }, { -12027, 10, -4 }, { 11496, 10, -4 }, { -1148, 10, -3 }, { 18, 10, -4 }, { 37, 10, -4 }, { -44, 10, -4 }, { 34, 10, -4 }, { -31, 10, -4 }, { 8, 10, -4 }, { 2161, 10, -3 }, { -2162, 10, -3 }, { 20597, 10, -4 }, { -20575, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009D50200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 371855, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30538, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18187359892251292621", "10980938 120 18411417293606396478", "11031198 65 18335424560195200566", "11471102 20 18410291393789257188", "11543360 7 15625942105368084328", "11615757 297 18342459244416918667", "12236239 1 17703789202377340353", "124424 183 17604139359550221282", "12654215 9 18261668191028546628", "13581323 91 14923943453158336993", "13583140 156 16588847101173353600", "13705890 14 13470692559580682792", "14289901 80 16371011827350135592", "14897335 6 18342453785429238774", "15219456 202 18040716948343903091", "15309172 13 18408605880860216787", "15342168 16 18263373645053438221", "15653759 3 17095242527131779241", "15775835 57 18273496792638321957", "16945 1 18410575059289089410", "17844478 74 17822295669109375205", "1813 80 17555468227696720854", "18175812 5 17821730554428957719", "18186145 218 18342181080865320044", "18219364 16 18334579078703165625", "19049666 15 17532927195491146215", "200 152 18271801363478906839", "20279233 1 17676207953205245939", "204376 136 18336548330072499200", "20645464 45 17530965782996179985", "20645476 183 17703783726489295431", "20645477 70 18337101251230305615", "21499 59 18341048605099816102", "21524375 3 18338795736002999214", "21639500 275 18339631313105186333", "22854114 111 18409450284278459044", "22854114 59 18260832617878234089", "231179 274 18186796980941877892", "23402539 116 16487256551983547656", "23402655 69 18272647922491021661", "23557571 272 17313109648780698637", "23559900 14 16515964748918752834", "25 1 18410012143610848102", "2748010 2 18194691590630829334", "3060560 45 18343300336526711270", "350125 39 17905053895139969392", "474 4 18341331183946717728", "63268167 104 18342455941355056992", "633830 44 18201452379876163588", "77492 1 17703788089843725607", "81228 2 17470161922054323930", "8272917 22 18199192789403149487", "9981440 41 16909722132531403992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 693, 10, -2 }, { 17, 10, -1 }, { 99, 10, -2 }, { 192, 10, -2 }, { 31, 10, -2 }, { 0, 10, 0 }, { -243, 10, -2 }, { 0, 10, 0 }, { -149, 10, -2 }, { 0, 10, 0 }, { 104, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 672361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 158, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.03", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.16", "15 0.16", "16 0.15", "17 0.27", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "4 -0.05", "5 -0.15", "6 -0.3", "7 0.05", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 cation", "1 1 donor", "1 2 acceptor", "5 1 3 4 5 6 rings", "6 2 7 12 13 14 15 rings", "6 3 5 8 9 10 11 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }